1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione

C27H31N3O6 — CID 45108084

IUPAC1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
SMILESCOc1cccc(C(O)(c2cccc(OC)c2)[C@@H]2CCCN2C(=O)CCCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C27H31N3O6/c1-35-21-9-3-7-19(17-21)27(34,20-8-4-10-22(18-20)36-2)23-11-5-15-30(23)25(32)12-6-14-29-16-13-24(31)28-26(29)33/h3-4,7-10,13,16-18,23,34H,5-6,11-12,14-15H2,1-2H3,(H,28,31,33)/t23-/m0/s1
InChIKeyJWPYIIUESRRXAK-QHCPKHFHSA-N
MW493.56 g/mol
LogP2.26
Rot. Bonds9

About 1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione

1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione (PubChem CID 45108084) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
PubChem CID45108084
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
SMILESCOc1cccc(C(O)(c2cccc(OC)c2)[C@@H]2CCCN2C(=O)CCCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C27H31N3O6/c1-35-21-9-3-7-19(17-21)27(34,20-8-4-10-22(18-20)36-2)23-11-5-15-30(23)25(32)12-6-14-29-16-13-24(31)28-26(29)33/h3-4,7-10,13,16-18,23,34H,5-6,11-12,14-15H2,1-2H3,(H,28,31,33)/t23-/m0/s1
InChIKeyJWPYIIUESRRXAK-QHCPKHFHSA-N
XLogP2.26
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione (CID 45108084) is 1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione is COc1cccc(C(O)(c2cccc(OC)c2)[C@@H]2CCCN2C(=O)CCCn2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of 1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
The InChIKey is JWPYIIUESRRXAK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-35-21-9-3-7-19(17-21)27(34,20-8-4-10-22(18-20)36-2)23-11-5-15-30(23)25(32)12-6-14-29-16-13-24(31)28-26(29)33/h3-4,7-10,13,16-18,23,34H,5-6,11-12,14-15H2,1-2H3,(H,28,31,33)/t23-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione has a molecular weight of 493.56 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-[hydroxy-bis(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione is sourced from PubChem (CID 45108084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).